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Structural Interpretation of J Coupling Constants in Guanosine and Deoxyguanosine: Modeling the Effects of Sugar Pucker, Backbone Conformation, and Base Paging

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    0329620 - ÚOCHB 2010 RIV US eng J - Journal Article
    Vokáčová, Zuzana - Bickelhaupt, F. M. - Šponer, Jiří - Sychrovský, Vladimír
    Structural Interpretation of J Coupling Constants in Guanosine and Deoxyguanosine: Modeling the Effects of Sugar Pucker, Backbone Conformation, and Base Paging.
    Journal of Physical Chemistry A. Roč. 113, č. 29 (2009), s. 8379-8386. ISSN 1089-5639. E-ISSN 1520-5215
    R&D Projects: GA AV ČR IAA400550701
    Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z50040702
    Keywords : guanosin * DFT * J-coupling
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 2.899, year: 2009

    The (3)J/(C8-H1'), (3)J(C4-H1'), (1)J/(C8-H8), (1)J(C1'-H1'), (1)J(C2'-H2'), and (1)J(C2'-H2'2) indirect scalar coupling constants were calculated with the density functional theory in the deoxyguanosine and riboguanosine molecules. The following geometry descriptors were considered in analysis of the structural dependence of the six J couplings: the glycosidic torsion angle chi and conformation of the hydroxymethyl group at the C4' carbon of sugar mimicking the backbone residue and the sugar pucker (C2'-, C3'-endo).
    Permanent Link: http://hdl.handle.net/11104/0005458

     
     
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